error in QM/MM simulation output

[Havva Mehralitabar]

hello everyone

I am using Cp2K 2202.1 to run a  qmmm run for my system 

:in the output file which gets converged  I have repeated errors as: 

*** WARNING in fm/cp_fm_elpa.F:521 :: Setting real_kernel for ELPA failed ***

I wanted to know what is the cause of this warning and my result will be affected by this error?

thank you in advanced

Havva Mehralitabar

PhD in Biophysics

[Krack Matthias (PSI)]

Hi Havva

 

The results should not be affected, but possibly the performance. You can set PREFERRED_DIAG_LIBRARY ScaLAPACK in the &GLOBAL section to get rid of that warning.

 

HTH

 

Matthias

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[Havva Mehralitabar]

Thank you for your kind reply

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